Back to search page
Ni3Si6U2_65
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaNi3Si6U2
Crystal Systemorthorhombic
Input SG65
Solved SG65
R20.9984
Chi20.0281
Rwp/Wr3.8376
Statusaccepted
Valid Structures356
Candidates144
Total Time5h 47m 36.1s
Search Details
Phase 1 SGs91
Phase 2 Pairs80
Refined Structures158
Refine Failures28
Reached maximum structure limit and Stop further generation.
Log Preview
ID 282-105: * 22 18 18 P21212 8.18 2b 2a 2a 4c 4c 4c 4c , vol=333.2 ų 0.893, -6.572, 0.069, 0.235 [refine-failed] ID 283-107: * 22 18 18 P21212 8.18 2b 2a 2a 4c 4c 4c 4c , vol=333.2 ų 0.670, -6.220, 0.198, 0.288 ID 284-109: * 22 18 18 P21212 8.18 2b 2a 2a 4c 4c 4c 4c , vol=333.2 ų 0.714, -6.479, 0.048, 0.070 ID 285-111: * 22 18 18 P21212 8.18 2b 2a 2a 4c 4c 4c 4c , vol=333.2 ų 0.610, -6.324, 0.055, 0.079 ID 286-112: * 22 18 18 P21212 8.18 2b 2a 2a 4c 4c 4c 4c , vol=333.2 ų 0.674, -6.468, 0.101, 0.096 ID 287-113: * 22 18 18 P21212 8.18 2b 2a 2a 4c 4c 4c 4c , vol=333.2 ų 0.679, -6.406, 0.118, 0.099 ID 288-114: * 22 18 18 P21212 8.18 2b 2a 2a 4c 4c 4c 4c , vol=333.2 ų 0.674, -6.613, 0.050, 0.066 ID 289-116: * 22 18 18 P21212 8.18 2b 2a 2a 4c 4c 4c 4c , vol=333.2 ų 0.606, -6.487, 0.056, 0.051 [Pair 17/80] vol=333.2 ų, spg=31, dims= 3.976 3.976 21.080: 1 WP choices. WP #1: spg=31, count=1, dof=18, n_wps=7, wyckoff=[['4b', '2a'], ['4b', '4b', '2a', '2a'], ['4b']] ID 290-128: * 22 21 31 Pmn21 8.18 4b 2a 4b 4b 2a 2a 4b , vol=333.2 ų 0.727, -5.224, 0.298, 0.132 ID 291-141: * 22 21 31 Pmn21 8.18 4b 2a 4b 4b 2a 2a 4b , vol=333.2 ų 0.619, -5.279, 0.284, 0.139 ID 292-147: * 22 21 31 Pmn21 8.18 4b 2a 4b 4b 2a 2a 4b , vol=333.2 ų 0.678, -5.350, 0.288, 0.124 [Pair 18/80] vol=667.0 ų, spg=12, dims= 21.449 7.952 3.979 79.370: 1 WP choices. WP #1: spg=12, count=1, dof=20, n_wps=12, wyckoff=[['4i', '4i', '4i'], ['4i', '4i', '4i', '4i', '4i', '2d', '2b'], ['4i', '4i']] [Pair 19/80] vol=333.2 ų, spg=65, dims= 3.976 21.080 3.976: 3 WP choices. WP #1: spg=65, count=1, dof=5, n_wps=6, wyckoff=[['4i', '2a'], ['4j', '4j', '4i'], ['4j']] ID 293-4: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.849, -6.490, 0.126, 0.232 66.410, 0.533, 8.423, -27.4, 11.3s ID 294-6: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.644, -6.176, 0.152, 0.064 ID 295-13: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.707, -6.180, 0.128, 0.085 ID 296-20: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.694, -6.557, 0.100, 0.049 ID 297-21: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.767, -6.684, 0.067, 0.127 73.095, 0.434, 10.204, -30.6, 21.2s ID 298-23: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.729, -6.496, 0.088, 0.098 ID 299-24: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.788, -5.905, 0.193, 0.095 63.741, 0.569, 7.760, -26.2, 33.4s ID 300-27: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.736, -5.043, 0.217, 0.098 ID 301-30: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.634, -6.515, 0.034, 0.085 ID 302-32: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.703, -6.675, 0.051, 0.071 77.944, 0.356, 11.603, -33.0, 31.4s ID 303-35: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.835, -6.480, 0.171, 0.069 67.687, 0.514, 8.750, -28.1, 5.4s ID 304-37: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.633, -6.038, 0.198, 0.080 ID 305-38: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.517, -5.931, 0.206, 0.088 ID 306-40: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.695, -6.521, 0.060, 0.052 ID 307-43: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.762, -6.692, 0.041, 0.075 73.861, 0.422, 10.419, -31.0, 10.7s ID 308-48: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.790, -6.316, 0.091, 0.100 68.807, 0.498, 9.042, -28.6, 17.6s ID 309-51: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.834, -6.124, 0.126, 0.091 63.018, 0.579, 7.585, -25.9, 7.1s ID 310-55: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.806, -6.252, 0.204, 0.067 69.138, 0.493, 9.129, -28.7, 26.1s ID 311-59: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.649, -6.691, 0.053, 0.090 ID 312-60: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.879, -6.425, 0.135, 0.084 55.969, 0.668, 5.983, -22.6, 1.8s ID 313-64: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.731, -5.973, 0.164, 0.079 ID 314-67: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.779, -6.497, 0.066, 0.093 ID 315-68: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.694, -6.557, 0.100, 0.053 ID 316-73: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.566, -6.505, 0.054, 0.089 ID 317-76: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.825, -6.100, 0.150, 0.092 67.005, 0.524, 8.575, -27.7, 11.9s ID 318-78: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.594, -5.990, 0.203, 0.387 ID 319-80: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.592, -4.215, 0.028, 0.271 ID 320-85: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.695, -6.255, 0.130, 0.077 ID 321-87: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.767, -5.839, 0.152, 0.090 ID 322-93: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.849, -6.491, 0.125, 0.051 66.536, 0.531, 8.455, -27.5, 4.6s ID 323-95: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.683, -5.239, 0.268, 0.073 ID 324-97: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.541, -6.614, 0.005, 0.094 ID 325-100: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.731, -6.156, 0.146, 0.087 ID 326-101: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.832, -6.645, 0.060, 0.090 69.085, 0.494, 9.115, -28.7, 12.2s ID 327-104: * 22 8 65 Cmmm 8.18 4i 2a 4j 4j 4i 4j , vol=333.2 ų 0.663, -6.270, 0.054, 0.100 WP #2: spg=65, count=1, dof=5, n_wps=6, wyckoff=[['4j', '2a'], ['4j', '4j', '4i'], ['4i']] ID 328-3: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.753, -6.129, 0.119, 0.041 ID 329-4: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.810, -6.281, 0.205, 0.073 68.463, 0.503, 8.952, -28.4, 13.1s ID 330-10: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.576, -5.622, 0.283, 0.089 ID 331-14: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.628, -5.741, 0.279, 0.090 ID 332-15: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.552, -5.904, 0.167, 0.059 ID 333-19: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.708, -6.543, 0.085, 0.074 78.288, 0.350, 11.705, -33.1, 5.8s ID 334-22: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.893, -6.484, 0.135, 0.095 55.963, 0.668, 5.981, -22.6, 17.4s ID 335-24: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.582, -5.421, 0.268, 0.089 ID 336-26: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.602, -5.732, 0.253, 0.097 ID 337-30: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.961, -6.310, 0.179, 0.070 14.641, 0.977, 0.409, -4.5, 3.6s ID 338-31: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.905, -5.753, 0.279, 0.098 16.718, 0.970, 0.534, -5.3, 43.9s ID 339-33: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.649, -5.840, 0.179, 0.068 ID 340-35: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.678, -6.668, 0.079, 0.054 ID 341-42: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.602, -6.106, 0.115, 0.064 ID 342-43: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.710, -6.522, 0.102, 0.097 ID 343-47: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.703, -6.566, 0.049, 0.137 78.178, 0.352, 11.673, -33.1, 24.4s ID 344-51: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.667, -6.132, 0.183, 0.088 ID 345-53: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.735, -6.091, 0.173, 0.087 ID 346-59: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.711, -6.522, 0.102, 0.083 ID 347-60: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.845, -6.541, 0.153, 0.100 66.894, 0.526, 8.546, -27.7, 20.4s ID 348-66: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.893, -6.484, 0.135, 0.095 55.806, 0.670, 5.948, -22.5, 26.2s ID 349-76: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.750, -6.375, 0.120, 0.093 ID 350-87: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.644, -6.624, 0.020, 0.187 ID 351-90: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.702, -6.108, 0.157, 0.098 ID 352-92: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.609, -6.372, 0.047, 0.094 ID 353-93: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.791, -6.316, 0.207, 0.099 71.751, 0.454, 9.832, -30.0, 40.9s ID 354-97: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.728, -6.507, 0.041, 0.092 ID 355-100: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.992, -7.072, 0.011, 0.092 3.838, 0.998, 0.028, -0.0, 3.3s [best-energy-ok] ID 356-101: * 22 8 65 Cmmm 8.18 4j 2a 4j 4j 4i 4i , vol=333.2 ų 0.703, -6.507, 0.096, 0.093 Metrics: Wr=3.8376, R2=0.9984, Chi2=0.0281, score=-0.0430, accepted=True, E=-7.0724, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.8376, R2=0.9984, Chi2=0.0281 Best structure saved to 0510/cifs/Match_Ni3Si6U2_65.cif Accepted solution: spg=65, Wr=3.8376, R2=0.9984, Chi2=0.0281, score=-0.0430, E=-7.0724, dE=0.0000, Good fit found early: spg=65, R2=0.9984, Chi2=0.0281, dE_global=0.0000. Stopping search after pair 19/80 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 51.2s 2) Structure inference: 5h 37m 44.9s Total: 5h 47m 36.1s Best solution: spg=65, Wr=3.8376, R2=0.9984, Chi2=0.0281, score=-0.0430, E=-7.0724, dE=0.0000, Return best result in spg=65. Best inferred-SG score observed: -0.0430